methyl 2-[[5-[1-(benzenesulfonyl)indol-3-yl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]butanoate

C27H23FN4O4S2 — CID 71694964

IUPACmethyl 2-[[5-[1-(benzenesulfonyl)indol-3-yl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]butanoate
SMILESCCC(Sc1nnc(-c2cn(S(=O)(=O)c3ccccc3)c3ccccc23)n1-c1ccc(F)cc1)C(=O)OC
InChIInChI=1S/C27H23FN4O4S2/c1-3-24(26(33)36-2)37-27-30-29-25(32(27)19-15-13-18(28)14-16-19)22-17-31(23-12-8-7-11-21(22)23)38(34,35)20-9-5-4-6-10-20/h4-17,24H,3H2,1-2H3
InChIKeyLPPBYCQMPOTSBV-UHFFFAOYSA-N
MW550.64 g/mol
LogP5.31
Rot. Bonds8

About methyl 2-[[5-[1-(benzenesulfonyl)indol-3-yl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]butanoate

methyl 2-[[5-[1-(benzenesulfonyl)indol-3-yl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]butanoate (PubChem CID 71694964) has the molecular formula C27H23FN4O4S2 and a molecular weight of 550.64 g/mol. Its IUPAC name is methyl 2-[[5-[1-(benzenesulfonyl)indol-3-yl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]butanoate.

Molecular Properties

Compound Namemethyl 2-[[5-[1-(benzenesulfonyl)indol-3-yl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]butanoate
PubChem CID71694964
Molecular FormulaC27H23FN4O4S2
Molecular Weight550.64 g/mol
Exact Mass550.11
IUPAC Namemethyl 2-[[5-[1-(benzenesulfonyl)indol-3-yl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]butanoate
SMILESCCC(Sc1nnc(-c2cn(S(=O)(=O)c3ccccc3)c3ccccc23)n1-c1ccc(F)cc1)C(=O)OC
InChIInChI=1S/C27H23FN4O4S2/c1-3-24(26(33)36-2)37-27-30-29-25(32(27)19-15-13-18(28)14-16-19)22-17-31(23-12-8-7-11-21(22)23)38(34,35)20-9-5-4-6-10-20/h4-17,24H,3H2,1-2H3
InChIKeyLPPBYCQMPOTSBV-UHFFFAOYSA-N
XLogP5.31
TPSA96.08 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.64
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-[1-(benzenesulfonyl)indol-3-yl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]butanoate?
The IUPAC name of methyl 2-[[5-[1-(benzenesulfonyl)indol-3-yl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]butanoate (CID 71694964) is methyl 2-[[5-[1-(benzenesulfonyl)indol-3-yl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]butanoate.
What is the SMILES notation for methyl 2-[[5-[1-(benzenesulfonyl)indol-3-yl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]butanoate?
The canonical SMILES for methyl 2-[[5-[1-(benzenesulfonyl)indol-3-yl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]butanoate is CCC(Sc1nnc(-c2cn(S(=O)(=O)c3ccccc3)c3ccccc23)n1-c1ccc(F)cc1)C(=O)OC.
What is the InChIKey of methyl 2-[[5-[1-(benzenesulfonyl)indol-3-yl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]butanoate?
The InChIKey is LPPBYCQMPOTSBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN4O4S2/c1-3-24(26(33)36-2)37-27-30-29-25(32(27)19-15-13-18(28)14-16-19)22-17-31(23-12-8-7-11-21(22)23)38(34,35)20-9-5-4-6-10-20/h4-17,24H,3H2,1-2H3.
What are the key properties of methyl 2-[[5-[1-(benzenesulfonyl)indol-3-yl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]butanoate?
methyl 2-[[5-[1-(benzenesulfonyl)indol-3-yl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]butanoate has a molecular weight of 550.64 g/mol, XLogP of 5.31, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-[1-(benzenesulfonyl)indol-3-yl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]butanoate is sourced from PubChem (CID 71694964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).